2408467
  -OEChem-05062422292D

 39 41  0     0  0  0  0  0  0999 V2000
    3.7320    4.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -0.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571   -4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -0.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    0.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    1.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    1.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -3.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -4.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -4.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -4.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2408467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHgAYAAAADAiBngAz8JLIAACqAydydACSBAMhAgAdmCAwZNiIIGLA2dGEpAh4mALIyWcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-[3-methyl-5-(4-methylanilino)-1-pyrazolyl]-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1<I>H</I>-pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
6-methyl-2-[3-methyl-5-(4-methylanilino)pyrazol-1-yl]-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-[3-methyl-5-[(4-methylphenyl)amino]pyrazol-1-yl]-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-[3-methyl-5-(p-toluidino)pyrazol-1-yl]-1H-pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O/c1-10-4-6-13(7-5-10)18-14-8-12(3)20-21(14)16-17-11(2)9-15(22)19-16/h4-9,18H,1-3H3,(H,17,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XIJOBJBWOPBBNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
295.14331018

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
295.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC2=CC(=NN2C3=NC(=O)C=C(N3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC2=CC(=NN2C3=NC(=O)C=C(N3)C)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.14331018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  19  8
13  17  8
14  18  8
16  17  8
16  18  8
19  20  8
2  4  8
2  7  8
4  10  8
5  12  8
5  8  8
6  20  8
6  8  8
7  9  8
9  10  8

$$$$